methyl 4-(4-benzoylpiperazin-1-yl)-3-[(4-morpholin-4-yl-3-nitrobenzoyl)amino]benzoate

C30H31N5O7 — CID 17091853

About methyl 4-(4-benzoylpiperazin-1-yl)-3-[(4-morpholin-4-yl-3-nitrobenzoyl)amino]benzoate

methyl 4-(4-benzoylpiperazin-1-yl)-3-[(4-morpholin-4-yl-3-nitrobenzoyl)amino]benzoate (PubChem CID 17091853) has the molecular formula C30H31N5O7 and a molecular weight of 573.61 g/mol. Its IUPAC name is methyl 4-(4-benzoylpiperazin-1-yl)-3-[(4-morpholin-4-yl-3-nitrobenzoyl)amino]benzoate.

Molecular Properties

• Compound Name: methyl 4-(4-benzoylpiperazin-1-yl)-3-[(4-morpholin-4-yl-3-nitrobenzoyl)amino]benzoate
• PubChem CID: 17091853
• Molecular Formula: C30H31N5O7
• Molecular Weight: 573.61 g/mol
• Exact Mass: 573.22
• IUPAC Name: methyl 4-(4-benzoylpiperazin-1-yl)-3-[(4-morpholin-4-yl-3-nitrobenzoyl)amino]benzoate
• SMILES: COC(=O)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(NC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)c1
• InChI: InChI=1S/C30H31N5O7/c1-41-30(38)23-8-9-25(32-11-13-34(14-12-32)29(37)21-5-3-2-4-6-21)24(19-23)31-28(36)22-7-10-26(27(20-22)35(39)40)33-15-17-42-18-16-33/h2-10,19-20H,11-18H2,1H3,(H,31,36)
• InChIKey: QLNJTFWOWFRENG-UHFFFAOYSA-N
• XLogP: 3.43
• TPSA: 134.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.61
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-benzoylpiperazin-1-yl)-3-[(4-morpholin-4-yl-3-nitrobenzoyl)amino]benzoate?

The IUPAC name of methyl 4-(4-benzoylpiperazin-1-yl)-3-[(4-morpholin-4-yl-3-nitrobenzoyl)amino]benzoate (CID 17091853) is methyl 4-(4-benzoylpiperazin-1-yl)-3-[(4-morpholin-4-yl-3-nitrobenzoyl)amino]benzoate.

What is the SMILES notation for methyl 4-(4-benzoylpiperazin-1-yl)-3-[(4-morpholin-4-yl-3-nitrobenzoyl)amino]benzoate?

The canonical SMILES for methyl 4-(4-benzoylpiperazin-1-yl)-3-[(4-morpholin-4-yl-3-nitrobenzoyl)amino]benzoate is COC(=O)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(NC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)c1.

What is the InChIKey of methyl 4-(4-benzoylpiperazin-1-yl)-3-[(4-morpholin-4-yl-3-nitrobenzoyl)amino]benzoate?

The InChIKey is QLNJTFWOWFRENG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N5O7/c1-41-30(38)23-8-9-25(32-11-13-34(14-12-32)29(37)21-5-3-2-4-6-21)24(19-23)31-28(36)22-7-10-26(27(20-22)35(39)40)33-15-17-42-18-16-33/h2-10,19-20H,11-18H2,1H3,(H,31,36).

What are the key properties of methyl 4-(4-benzoylpiperazin-1-yl)-3-[(4-morpholin-4-yl-3-nitrobenzoyl)amino]benzoate?

methyl 4-(4-benzoylpiperazin-1-yl)-3-[(4-morpholin-4-yl-3-nitrobenzoyl)amino]benzoate has a molecular weight of 573.61 g/mol, XLogP of 3.43, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-(4-benzoylpiperazin-1-yl)-3-[(4-morpholin-4-yl-3-nitrobenzoyl)amino]benzoate is sourced from PubChem (CID 17091853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).